Simulation of dislocations on the mesoscopic scale. I. Methods and examples

Peach–Koehler theory is implemented to simulate the motion of arbitrarily configured interacting dislocations, located on arbitrary glide planes and having any allowed Burgers vector. The self-interaction is regularized by a modified Brown procedure, which remains stable and loses accuracy in a well-controlled manner as atomic dimensions are approached. The method is illustrated by applying it to several examples of single and interacting dislocations in an fcc slip system. The critical strain for the propagation of a dislocation in a capped layer is calculated and found to be in excellent agreement with theory. Dislocations in a layer with a free surface are studied to test simplified methods for modeling the dislocation–surface interaction. Frank–Read sources are simulated in an infinite medium and in a strained layer. The latter are seen to give rise to the characteristic pileup structures often observed experimentally. The interaction between two initially straight dislocations on intersecting glide p...

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